2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one

C108H123Cl2F15N34O21 — CID 158206770

About 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one

2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one (PubChem CID 158206770) has the molecular formula C108H123Cl2F15N34O21 and a molecular weight of 2589.26 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one
• PubChem CID: 158206770
• Molecular Formula: C108H123Cl2F15N34O21
• Molecular Weight: 2589.26 g/mol
• Exact Mass: 2586.87
• IUPAC Name: 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one
• SMILES: CC(C)(C)OC(=O)NCCCCOc1ccc(CNc2nc(Cc3cnn(CC(=O)O)c3)nc(OCC(F)(F)F)n2)cc1.COC(=O)Cn1cc(Cc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1.COC(=O)Cn1cc(N)cn1.FC(F)(F)COc1nc(Cl)nc(Cl)n1.NCCCCOc1ccc(CNc2nc(Cc3cnn(CC(=O)O)c3)nc(OCC(F)(F)F)n2)cc1.NCc1ccc(O)cc1.O=C1Cn2cc(cn2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCN1
• InChI: InChI=1S/C27H34F3N7O6.C22H26F3N7O4.C22H24F3N7O3.C19H19F3N6O4.C7H9NO.C6H9N3O2.C5H2Cl2F3N3O/c1-26(2,3)43-25(40)31-10-4-5-11-41-20-8-6-18(7-9-20)13-32-23-34-21(35-24(36-23)42-17-27(28,29)30)12-19-14-33-37(15-19)16-22(38)39;23-22(24,25)14-36-21-30-18(9-16-11-28-32(12-16)13-19(33)34)29-20(31-21)27-10-15-3-5-17(6-4-15)35-8-2-1-7-26;23-22(24,25)14-35-21-30-18-9-16-11-28-32(12-16)13-19(33)26-7-1-2-8-34-17-5-3-15(4-6-17)10-27-20(29-18)31-21;1-31-16(30)10-28-9-13(8-24-28)6-15-25-17(23-7-12-2-4-14(29)5-3-12)27-18(26-15)32-11-19(20,21)22;8-5-6-1-3-7(9)4-2-6;1-11-6(10)4-9-3-5(7)2-8-9;6-2-11-3(7)13-4(12-2)14-1-5(8,9)10/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3,(H,31,40)(H,38,39)(H,32,34,35,36);3-6,11-12H,1-2,7-10,13-14,26H2,(H,33,34)(H,27,29,30,31);3-6,11-12H,1-2,7-10,13-14H2,(H,26,33)(H,27,29,30,31);2-5,8-9,29H,6-7,10-11H2,1H3,(H,23,25,26,27);1-4,9H,5,8H2;2-3H,4,7H2,1H3;1H2
• InChIKey: GBPAKNVNSGQVLY-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 717.56 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 51
• Rotatable Bonds: 45
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2589.26
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one?

The IUPAC name of 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one (CID 158206770) is 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one.

What is the SMILES notation for 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one?

The canonical SMILES for 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one is CC(C)(C)OC(=O)NCCCCOc1ccc(CNc2nc(Cc3cnn(CC(=O)O)c3)nc(OCC(F)(F)F)n2)cc1.COC(=O)Cn1cc(Cc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1.COC(=O)Cn1cc(N)cn1.FC(F)(F)COc1nc(Cl)nc(Cl)n1.NCCCCOc1ccc(CNc2nc(Cc3cnn(CC(=O)O)c3)nc(OCC(F)(F)F)n2)cc1.NCc1ccc(O)cc1.O=C1Cn2cc(cn2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCN1.

What is the InChIKey of 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one?

The InChIKey is GBPAKNVNSGQVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O6.C22H26F3N7O4.C22H24F3N7O3.C19H19F3N6O4.C7H9NO.C6H9N3O2.C5H2Cl2F3N3O/c1-26(2,3)43-25(40)31-10-4-5-11-41-20-8-6-18(7-9-20)13-32-23-34-21(35-24(36-23)42-17-27(28,29)30)12-19-14-33-37(15-19)16-22(38)39;23-22(24,25)14-36-21-30-18(9-16-11-28-32(12-16)13-19(33)34)29-20(31-21)27-10-15-3-5-17(6-4-15)35-8-2-1-7-26;23-22(24,25)14-35-21-30-18-9-16-11-28-32(12-16)13-19(33)26-7-1-2-8-34-17-5-3-15(4-6-17)10-27-20(29-18)31-21;1-31-16(30)10-28-9-13(8-24-28)6-15-25-17(23-7-12-2-4-14(29)5-3-12)27-18(26-15)32-11-19(20,21)22;8-5-6-1-3-7(9)4-2-6;1-11-6(10)4-9-3-5(7)2-8-9;6-2-11-3(7)13-4(12-2)14-1-5(8,9)10/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3,(H,31,40)(H,38,39)(H,32,34,35,36);3-6,11-12H,1-2,7-10,13-14,26H2,(H,33,34)(H,27,29,30,31);3-6,11-12H,1-2,7-10,13-14H2,(H,26,33)(H,27,29,30,31);2-5,8-9,29H,6-7,10-11H2,1H3,(H,23,25,26,27);1-4,9H,5,8H2;2-3H,4,7H2,1H3;1H2.

What are the key properties of 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one?

2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one has a molecular weight of 2589.26 g/mol, XLogP of 13.60, 45 rotatable bonds, 13 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-(4-aminobutoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;4-(aminomethyl)phenol;2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine;methyl 2-(4-aminopyrazol-1-yl)acetate;methyl 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetate;2-[4-[[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]acetic acid;6-(2,2,2-trifluoroethoxy)-21-oxa-3,5,7,12,13,16,28-heptazatetracyclo[20.2.2.14,8.110,13]octacosa-1(25),4,6,8(28),10(27),11,22(26),23-octaen-15-one is sourced from PubChem (CID 158206770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).